Completing data — usually done within a minute
Basic information
- CAS
116114-20-6- Standard SMILES
Cn1c(-c2ccc(Cl)cc2)n[nH]c1=O- InChIKey
FMUWJXJGJZXYJN-UHFFFAOYSA-N- Molecular formula
- C9H8ClN3O
- Average molar mass
- 209.63 g/mol
- Monoisotopic mass
- 209.03558956
Names & identifiers
- Preferred name
- 3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(4-chlorophenyl)-4-methyl-
- IUPAC
- 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-one
Names & synonyms
116114-20-63-(4-chlorophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(4-chlorophenyl)-4-methyl-BRN 4184177DTXSID001512832,4-Dihydro-5-(4-chlorophenyl)-4-methyl-3H-1,2,4-triazol-3-oneRefChem:505596DTXCID2073774838-903-45-(4-chlorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazol-5-oneCHEMBL91919
Show more names
SCHEMBL3921034FMUWJXJGJZXYJN-UHFFFAOYSA-NREA11420EN300-7429916Z3671598453
Database identifiers
- CAS
116114-20-6- PubChem CID
- 3087749
- DTXSID
DTXSID00151283- ChEMBL
CHEMBL91919- EC Number
- 838-903-4
- Nikkaji
- J347.362G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 44.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 271
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
1 records
Compound notes
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